precorrin-3A (PAMDB110717)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110717
Identification
Name: precorrin-3A
Description:Heptaanion of precorrin-3A.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
Chemical Formula: C43H43N4O16
Average Molecular Weight: 871.83
Monoisotopic Molecular Weight: 879.3300066115
InChI Key: AILJETHLKULYHE-IHDLTXBCSA-G
InChI: InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC1(=C5([N+]C(=CC4(=NC(=CC3(NC(CC2(NC1=C(CC(=O)[O-])C(CCC(=O)[O-])=2))=C(CCC(=O)[O-])C(CC(=O)[O-])=3))C(CCC(=O)[O-])C(C)(CC(=O)[O-])4))C(CCC(=O)[O-])C(C)(CC(=O)[O-])5))
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Tetrapyrroles and derivatives
Sub ClassNot Available
Direct Parent Tetrapyrroles and derivatives
Alternative Parents
Substituents
  • Tetrapyrrole skeleton
  • Substituted pyrrole
  • Pyrrole
  • Pyrrolidine
  • Pyrroline
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Ketimine
  • Azacycle
  • Carbene-type 1,3-dipolar compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Imine
  • Organic salt
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:-7
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight871.829 g/molPubChem
XLogP3-AA2.7 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count17 PubChem
Rotatable Bond Count12 PubChem
Exact Mass871.267 g/molPubChem
Monoisotopic Mass871.267 g/molPubChem
Topological Polar Surface Area382 A^2PubChem
Heavy Atom Count63 PubChem
Formal Charge-7 PubChem
Complexity1980 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count4 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count3 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • adenosylcobalamin biosynthesis II (late cobalt incorporation)P381-PWY
  • cob(II)yrinate a,c-diamide biosynthesis II (late cobalt incorporation)PWY-7376
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    ChEBI58561
    KEGGC05772
    PubChem25245613